Related papers: Elucidating the Role of Prelithiation in Si-based …
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Nano-structured silicon anodes are attractive alternatives to graphite in Li-ion batteries. Despite recent remarkable progresses in numerous Si-C composites, the commercialisation with significance is still limited. One of the most critical…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
Titanium silicide is a key contact material in advanced three-dimensional semiconductor device architectures. Here, we examine the formation of ultrathin Ti-silicide on Si(100) using a combination of non-destructive in-situ and ex-situ ion…
Silicon is a promising candidate for negative electrodes due to its high theoretical specific capacity (~3579 mAh g-1) and low lithiation potential (~0.40 V vs Li). However, its practical applications in battery have been inhibited by the…
This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…
We have studied lithiation of graphene oxide (GO) as a function of oxygen coverage using first principles calculations. Our results show that the lithiation potentials and capacities in GO can be tuned by controlling the oxygen coverage, or…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…